Crystallography Open Database

Information card for entry 2241892

Preview

Coordinates	2241892.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	di[(μ-bromo)(η^5^-2-dimethylaminoindenyl)dibromozirconium(IV)]
Chemical name	Di-μ-bromido-bis{dibromido[η^5^-2-(dimethylamino)indenyl]zirconium(IV)}
Formula	C22 H24 Br6 N2 Zr2
Calculated formula	C22 H24 Br6 N2 Zr2
SMILES	[Zr]12345([Br][Zr]6789([Br]1)(Br)(Br)[c]1(N(C)C)[cH]6[c]67[c]8(cccc6)[cH]91)(Br)(Br)[c]1(N(C)C)[cH]2[c]23cccc[c]42[cH]51
Title of publication	Crystal structures of di-μ-bromido-bis{dibromido[η^5^-2-(dimethylamino)indenyl]zirconium(IV)} and dibromidobis[η^5^-2-(dimethylamino)indenyl]zirconium(IV)
Authors of publication	Medvedev, Michael G.; Borisov, Ilya S.; Kulyabin, Pavel S.; Izmer, Vyatcheslav V.; Kononovich, Dmitry S.; Uborsky, Dmitry V.; Voskoboynikov, Alexander Z.
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	11
Pages of publication	1599 - 1602
a	11.3275 ± 0.0006 Å
b	13.9365 ± 0.0007 Å
c	17.6082 ± 0.0009 Å
α	90°
β	99.028 ± 0.001°
γ	90°
Cell volume	2745.3 ± 0.2 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187491 (current)	2016-10-22	cif/ Adding structures of 2241892, 2241893 via cif-deposit CGI script.	2241892.cif